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Hydration of hydroxyl and amino groups examined by molecular dynamics and neutron scattering

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Details

Original languageEnglish
Pages (from-to)6357-6365
Number of pages9
JournalJournal of Physical Chemistry Part B
Volume119
Issue number21
DOIs
Publication statusPublished - 28 May 2015
Publication typeA1 Journal article-refereed

Abstract

Neutron diffraction with isotopic substitution was performed on aqueous solutions of isopropyl alcohol and isopropylamine. The difference between these two measurements primarily contains information about the different hydration of the alcohol and amino group. This data is used as a test of the accuracy of molecular dynamic simulations of the same systems. Having established the level of accuracy of the modeling, it is employed as an interpretive tool for the experimental data. Even though the alcohol and the amine possess comparable hydrogen bonding capabilities, consisting respectively of either two hydrogen bond acceptors and one donor, or two hydrogen bond donors and one acceptor, we find significant differences in the hydration of the hydroxyl and amino groups.